4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate

• ChemBase编号: 9342
• 分子式: C14H9F17O3
• 平均质量: 548.1923144
• 单一同位素质量: 548.02802389
• SMILES: C(C(C(C(C(C(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C14H9F17O3/c1-2-6(33)34-4-5(32)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2,5,32H,1,3-4H2
• InChIKey: DAEIFBGPFDVHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate
• 别名: 3-全氟辛基2-丙烯酸羟丙酯; 3-(Perfluorooctyl)-2-hydroxypropyl acrylate 97%; 3-(Perfluorooctyl)-2-hydroxypropyl acrylate; 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl acrylate

登记号

• CAS号: 76962-34-0
• MDL号: MFCD00236107
• PubChem SID: 160972649; 24871013
• PubChem CID: 2776307

理论计算性质

• 摩尔折射率: 70.6009 cm^3
• 极化性: 27.317795 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false
• Acid pKa: 14.232143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.411738
• LogD (pH = 7.4): 6.411738
• Log P: 6.411738

分子性质

理化性质

• 熔点: 37-41 °C(lit.)
• 闪点: 113 °C; 235 °F

安全信息

• 保存注意事项: IRRITANT; Irritant
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• TSCA收录: false
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 纯度: 96%; 97%
• 其他组分: 0.01% 4-tert-butylcatechol as inhibitor
• 线性分子式: H2C=CHCO2CH2CH(OH)CH2(CF2)7CF3

详细说明

Apollo Scientific Ltd - PC6169

Isomeric mixture